butafenacil_CONF155_water

Title:	butafenacil_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/290737
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF155_water
Cl	3.386692	-3.128416	-0.139971
F	-6.650421	0.122622	-1.728388
F	-6.839405	0.066124	0.403472
F	-6.034681	1.814798	-0.571013
O	3.674285	-0.273502	-0.047692
O	3.317036	2.054456	1.130636
O	-1.822583	0.087117	1.547414
O	-2.495517	-2.295504	-2.240634
O	4.658798	3.084823	-0.337717
O	2.346438	0.898373	-1.403733
N	-2.166961	-1.102713	-0.339244
N	-3.867850	0.250262	0.562396
C	4.746958	0.682458	-0.153850
C	-0.820824	-1.572218	-0.265194
C	-4.666130	-0.106734	-0.496780
C	-2.575785	-0.228368	0.651912
C	5.404007	0.624813	-1.522031
C	5.737596	0.276867	0.932162
C	1.539530	-1.129171	-0.479875
C	0.214704	-0.709382	-0.560318
C	-2.940601	-1.524130	-1.412894
C	-4.263924	-0.960607	-1.449416
C	4.226850	2.082443	0.170673
C	-0.558336	-2.883635	0.089337
C	2.559656	-0.074037	-0.718749
C	1.795446	-2.463595	-0.153609
C	-4.291077	1.191288	1.606540
C	0.750085	-3.331881	0.123192
C	-6.059667	0.482725	-0.594698
C	2.754621	3.289105	1.574915
C	3.602450	4.004251	2.571108
C	4.745937	3.583856	3.094439
H	6.316282	1.219092	-1.519664
H	5.686422	-0.404341	-1.742667
H	4.766624	0.988883	-2.324588
H	6.577194	0.970100	0.947176
H	5.280249	0.266809	1.920946
H	6.127581	-0.718954	0.720793
H	-0.003645	0.313638	-0.836546
H	-4.897582	-1.243471	-2.274301
H	-1.363556	-3.563459	0.333162
H	-5.281280	0.944607	1.972852
H	-3.612022	1.107446	2.445334
H	-4.262772	2.216477	1.246117
H	0.956227	-4.363468	0.371394
H	1.798920	3.020768	2.027975
H	2.529458	3.938792	0.725845
H	3.186296	4.957372	2.881794
H	5.268504	4.188876	3.823136
H	5.209601	2.639416	2.836740

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.724598
F2	C29	1.328126
F3	C29	1.333376
F4	C29	1.332518
O5	C13	1.440749
O5	C25	1.316245
O6	C30	1.427604
O6	C23	1.322904
O7	C16	1.211927
O8	C21	1.215842
O9	C23	1.204079
O10	C25	1.208406
N11	C14	1.427586
N11	C21	1.388825
N11	C16	1.383476
N12	C27	1.467954
N12	C16	1.380772
N12	C15	1.373518
C13	C23	1.528328
C13	C18	1.524890
C13	C17	1.518867
C14	C24	1.383621
C14	C20	1.379820
C15	C29	1.516244
C15	C22	1.341038
C17	H34	1.089769
C17	H33	1.088769
C17	H35	1.087613
C18	H38	1.090149
C18	H37	1.089478
C18	H36	1.088909
C19	C25	1.486952
C19	C26	1.397365
C19	C20	1.392070
C20	H39	1.081919
C21	C22	1.438776
C22	H40	1.077947
C24	C28	1.383487
C24	H41	1.081661
C26	C28	1.386838
C27	H44	1.087069
C27	H42	1.084222
C27	H43	1.082460
C28	H45	1.080866
C30	C31	1.490855
C30	H47	1.092571
C30	H46	1.091161
C31	C32	1.325960
C31	H48	1.085426
C32	H50	1.083217
C32	H49	1.081723

Solvation input


CPCM Dielectric	-0.05754480Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80522756	Eh
Nuclear Repulsion	3512.81755384	Eh
Electronic Energy	-5606.62278140	Eh
One Electron Energy	-9862.93619552	Eh
Two Electron Energy	4256.31341412	Eh
Potential Energy	-4180.62235139	Eh
Kinetic Energy	2086.81712383	Eh
Virial Ratio	2.00334869
Dispersion correction	-0.027850558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.89968	-47.77611	-1.87643
y	17.75463	-17.95317	-0.19854
z	14.90608	-12.79935	2.10673
μ [Debye]			7.18871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80522756	Eh
CPCM Dielectric	-0.0575448	Eh
Nuclear Repulsion	3512.81755384	Eh
Dispersion correction	-0.027850558	Eh

Report data

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